CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-340.374923
Energy at 298.15K
HF Energy	-340.374923
Nuclear repulsion energy	241.697311

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3120	2985	32.75
2	A₁	1944	1859	480.96
3	A₁	1592	1523	1.31
4	A₁	1384	1324	0.00
5	A₁	1146	1096	192.88
6	A₁	917	877	4.95
7	A₁	787	753	31.05
8	A₁	705	674	1.76
9	A₂	3153	3017	0.00
10	A₂	1275	1219	0.00
11	A₂	1148	1099	0.00
12	A₂	174i	166i	0.00
13	B₁	3177	3039	34.38
14	B₁	1264	1209	0.14
15	B₁	876	838	0.29
16	B₁	727	696	26.03
17	B₁	119	114	4.41
18	B₂	3112	2978	23.54
19	B₂	1577	1508	2.39
20	B₂	1413	1352	0.01
21	B₂	1148	1098	6.61
22	B₂	961	919	294.78
23	B₂	733	701	0.90
24	B₂	484	463	0.43

Unscaled Zero Point Vibrational Energy (zpe) 16293.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 15587.8 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B1B95/3-21G

A	B	C
0.25582	0.12372	0.08612

See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.891
O2	0.000	0.000	2.085
O3	0.000	1.151	0.058
O4	0.000	-1.151	0.058
C5	0.000	0.782	-1.314
C6	0.000	-0.782	-1.314
H7	-0.891	1.182	-1.797
H8	0.891	1.182	-1.797
H9	0.891	-1.182	-1.797
H10	-0.891	-1.182	-1.797

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1934	1.4211	1.4211	2.3400	2.3400	3.0690	3.0690	3.0690	3.0690
O2	1.1934		2.3308	2.3308	3.4877	3.4877	4.1545	4.1545	4.1545	4.1545
O3	1.4211	2.3308		2.3024	1.4211	2.3705	2.0582	2.0582	3.1112	3.1112
O4	1.4211	2.3308	2.3024		2.3705	1.4211	3.1112	3.1112	2.0582	2.0582
C5	2.3400	3.4877	1.4211	2.3705		1.5636	1.0895	1.0895	2.2100	2.2100
C6	2.3400	3.4877	2.3705	1.4211	1.5636		2.2100	2.2100	1.0895	1.0895
H7	3.0690	4.1545	2.0582	3.1112	1.0895	2.2100		1.7817	2.9605	2.3644
H8	3.0690	4.1545	2.0582	3.1112	1.0895	2.2100	1.7817		2.3644	2.9605
H9	3.0690	4.1545	3.1112	2.0582	2.2100	1.0895	2.9605	2.3644		1.7817
H10	3.0690	4.1545	3.1112	2.0582	2.2100	1.0895	2.3644	2.9605	1.7817

picture of Ethylene carbonate state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C5	110.832	C1	O4	C6	110.832
O2	C1	O3	125.898	O2	C1	O4	125.898
O3	C1	O4	108.204	O3	C5	C6	105.066
O3	C5	H7	109.415	O3	C5	H8	109.415
O4	C6	C5	105.066	O4	C6	H9	109.415
O4	C6	H10	109.415	C5	C6	H9	111.561
C5	C6	H10	111.561	C6	C5	H7	111.561
C6	C5	H8	111.561	H7	C5	H8	109.701
H9	C6	H10	109.701

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.879
2	O	-0.465
3	O	-0.506
4	O	-0.506
5	C	-0.195
6	C	-0.195
7	H	0.247
8	H	0.247
9	H	0.247
10	H	0.247

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-5.012	5.012
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.893	0.000	0.000
y	0.000	-37.038	0.000
z	0.000	0.000	-34.603

Traceless
	x	y	z
x	3.928	0.000	0.000
y	0.000	-3.790	0.000
z	0.000	0.000	-0.138

Polar
3z²-r²	-0.276
x²-y²	5.146
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	3.562	0.000	0.000
y	0.000	4.526	0.000
z	0.000	0.000	6.935

<r²> (average value of r²) Å²

<r²>	132.092
(<r²>)^1/2	11.493

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-340.376025
Energy at 298.15K	-340.382287
HF Energy	-340.376025
Nuclear repulsion energy	242.402048

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3045	7.99
2	A	3099	2965	16.50
3	A	1950	1865	458.92
4	A	1574	1506	1.41
5	A	1399	1339	5.37
6	A	1269	1214	18.99
7	A	1166	1115	30.11
8	A	1120	1071	130.05
9	A	938	897	2.37
10	A	780	746	32.58
11	A	700	670	2.58
12	A	140	134	0.81
13	B	3194	3055	19.31
14	B	3104	2970	39.02
15	B	1568	1500	4.01
16	B	1412	1351	0.35
17	B	1264	1209	1.25
18	B	1123	1075	6.33
19	B	969	927	199.57
20	B	908	868	75.09
21	B	739	707	27.96
22	B	653	625	0.68
23	B	486	465	0.60
24	B	134	128	4.10

Unscaled Zero Point Vibrational Energy (zpe) 16435.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 15723.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B1B95/3-21G

A	B	C
0.25765	0.12427	0.08771

See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.885
O2	0.000	0.000	2.078
O3	0.000	1.152	0.043
O4	0.000	-1.152	0.043
C5	0.233	0.735	-1.301
C6	-0.233	-0.735	-1.301
H7	-0.345	1.361	-1.976
H8	1.298	0.808	-1.533
H9	0.345	-1.361	-1.976
H10	-1.298	-0.808	-1.533

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1930	1.4270	1.4270	2.3181	2.3181	3.1867	2.8608	3.1867	2.8608
O2	1.1930		2.3383	2.3383	3.4659	3.4659	4.2899	3.9213	4.2899	3.9213
O3	1.4270	2.3383		2.3048	1.4270	2.3288	2.0588	2.0706	3.2425	2.8307
O4	1.4270	2.3383	2.3048		2.3288	1.4270	3.2425	2.8307	2.0588	2.0706
C5	2.3181	3.4659	1.4270	2.3288		1.5416	1.0869	1.0921	2.2047	2.1858
C6	2.3181	3.4659	2.3288	1.4270	1.5416		2.2047	2.1858	1.0869	1.0921
H7	3.1867	4.2899	2.0588	3.2425	1.0869	2.2047		1.7888	2.8086	2.4106
H8	2.8608	3.9213	2.0706	2.8307	1.0921	2.1858	1.7888		2.4106	3.0577
H9	3.1867	4.2899	3.2425	2.0588	2.2047	1.0869	2.8086	2.4106		1.7888
H10	2.8608	3.9213	2.8307	2.0706	2.1858	1.0921	2.4106	3.0577	1.7888

picture of Ethylene carbonate state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C5	108.624	C1	O4	C6	108.624
O2	C1	O3	126.143	O2	C1	O4	126.143
O3	C1	O4	107.714	O3	C5	C6	103.274
O3	C5	H7	109.218	O3	C5	H8	109.846
O4	C6	C5	103.274	O4	C6	H9	109.218
O4	C6	H10	109.846	C5	C6	H9	112.879
C5	C6	H10	111.029	C6	C5	H7	112.879
C6	C5	H8	111.029	H7	C5	H8	110.349
H9	C6	H10	110.349

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.876
2	O	-0.464
3	O	-0.502
4	O	-0.502
5	C	-0.199
6	C	-0.199
7	H	0.250
8	H	0.245
9	H	0.250
10	H	0.245

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-4.924	4.924
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.937	0.292	0.000
y	0.292	-37.095	0.000
z	0.000	0.000	-34.383

Traceless
	x	y	z
x	3.803	0.292	0.000
y	0.292	-3.935	0.000
z	0.000	0.000	0.132

Polar
3z²-r²	0.265
x²-y²	5.159
xy	0.292
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	3.663	0.132	0.000
y	0.132	4.446	0.000
z	0.000	0.000	6.899

<r²> (average value of r²) Å²

<r²>	130.622
(<r²>)^1/2	11.429

All results from a given calculation for C₂H₄CO₃ (Ethylene carbonate)

using model chemistry: B1B95/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C2H4CO3 (Ethylene carbonate)

using model chemistry: B1B95/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for C₂H₄CO₃ (Ethylene carbonate)